element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 14:52:21 -37.020798 0.238397 BFGS: 1 14:52:22 -37.023158 0.223578 BFGS: 2 14:52:22 -37.039999 0.001344 BFGS: 3 14:52:22 -37.040000 0.000042 BFGS: 4 14:52:22 -37.040000 0.000000 Minimization converged after 4 steps. Maximum force component: 6.498976128451822e-31 eV/Angstrom Maximum stress component: 3.6633280231058256e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.85687001e-35] [5.00000000e-01 1.28497051e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.431000000341185, 8.519607913174732e-39, -3.095130982810492e-34], [1.7159700403592626e-38, 5.431000000341185, 1.6127771666035256e-21], [-3.02006147490957e-34, 1.612777166603525e-21, 5.431000000341185]]) forces = [[ 1.00413365e-31 2.17562291e-31 -7.80992839e-32] [-6.41529832e-32 -1.33884487e-31 1.67355608e-32] [-7.80992839e-32 1.22727446e-31 -1.33884487e-31] [-6.69422434e-32 -6.49897613e-31 -6.41529832e-32] [ 1.28305966e-31 5.39721837e-31 3.06818616e-32] [ 2.00826730e-31 -3.45868257e-31 9.76241049e-32] [ 1.11570406e-31 8.92563245e-32 2.78926014e-32] [-1.11570406e-32 2.78926014e-31 -3.93285680e-31]] stress = [3.66332802e-10 3.66332802e-10 3.66332802e-10 7.77846862e-30 4.17888918e-34 9.27987280e-50] energy per atom = -4.629999999935997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0